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Compound Detail

CHEMBL4109558

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NC1CCC(N[C@H]2C[C@@H]2c2ccc(OCc3cccc(N4CCNCC4)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4109558
Phase Preclinical
Structure Type MOL
InChI Key TVYIZPPTJYFBQU-FJJJVWAOSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
3.39
ALogP
5
HBA
3
HBD
62.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N4O
MW 420.60
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

IC50 7 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.48 7.48 33.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.77 4.77 17130.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 33.0 nM 7.48 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 33.0 nM 7.48 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 33.0 nM 7.48 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] B IC50 = 17130.0 nM 4.77 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 17130.0 nM 4.77 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 17130.0 nM 4.77 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] B IC50 = 17130.0 nM 4.77 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -

Data from ChEMBL 36 via Core Engine